(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid

C22H26FN3O6S — CID 67056980

IUPAC(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCS(=O)(=O)N1CCN([C@@H](CNC(=O)c2ccc(OCc3ccc(F)cc3)cc2)C(=O)O)CC1
InChIInChI=1S/C22H26FN3O6S/c1-33(30,31)26-12-10-25(11-13-26)20(22(28)29)14-24-21(27)17-4-8-19(9-5-17)32-15-16-2-6-18(23)7-3-16/h2-9,20H,10-15H2,1H3,(H,24,27)(H,28,29)/t20-/m0/s1
InChIKeyFYPPTDVHSOVFDJ-FQEVSTJZSA-N
MW479.53 g/mol
LogP1.16
Rot. Bonds9

About (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid

(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 67056980) has the molecular formula C22H26FN3O6S and a molecular weight of 479.53 g/mol. Its IUPAC name is (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID67056980
Molecular FormulaC22H26FN3O6S
Molecular Weight479.53 g/mol
Exact Mass479.15
IUPAC Name(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCS(=O)(=O)N1CCN([C@@H](CNC(=O)c2ccc(OCc3ccc(F)cc3)cc2)C(=O)O)CC1
InChIInChI=1S/C22H26FN3O6S/c1-33(30,31)26-12-10-25(11-13-26)20(22(28)29)14-24-21(27)17-4-8-19(9-5-17)32-15-16-2-6-18(23)7-3-16/h2-9,20H,10-15H2,1H3,(H,24,27)(H,28,29)/t20-/m0/s1
InChIKeyFYPPTDVHSOVFDJ-FQEVSTJZSA-N
XLogP1.16
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 77218975
(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 67056993
3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 77218936
3-[[4-[(4-cyanophenyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoic acid
CID 67056388
(2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid
CID 67057034
3-[(4-hydroxybenzoyl)amino]-2-(4-propylsulfonylpiperazin-1-yl)propanoic acid
CID 70375675
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate
CID 140602784
(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid
CID 67056339
4-[(4-cyanophenyl)methoxy]-N-[3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 75602043
(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid
CID 67056976
4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 58462406
3-[(4-fluorophenyl)methoxy]-N-(2-morpholin-4-ylpropyl)benzamide
CID 55612328

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (CID 67056980) is (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is CS(=O)(=O)N1CCN([C@@H](CNC(=O)c2ccc(OCc3ccc(F)cc3)cc2)C(=O)O)CC1.
What is the InChIKey of (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is FYPPTDVHSOVFDJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26FN3O6S/c1-33(30,31)26-12-10-25(11-13-26)20(22(28)29)14-24-21(27)17-4-8-19(9-5-17)32-15-16-2-6-18(23)7-3-16/h2-9,20H,10-15H2,1H3,(H,24,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 479.53 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 67056980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).